4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid

C17H24O6 — CID 58090307

IUPAC4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid
SMILESCCC1(COCCOCCOc2ccc(C(=O)O)cc2)COC1
InChIInChI=1S/C17H24O6/c1-2-17(12-22-13-17)11-21-8-7-20-9-10-23-15-5-3-14(4-6-15)16(18)19/h3-6H,2,7-13H2,1H3,(H,18,19)
InChIKeyZTUSNONYOMWILR-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.22
Rot. Bonds11

About 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid

4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid (PubChem CID 58090307) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid
PubChem CID58090307
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid
SMILESCCC1(COCCOCCOc2ccc(C(=O)O)cc2)COC1
InChIInChI=1S/C17H24O6/c1-2-17(12-22-13-17)11-21-8-7-20-9-10-23-15-5-3-14(4-6-15)16(18)19/h3-6H,2,7-13H2,1H3,(H,18,19)
InChIKeyZTUSNONYOMWILR-UHFFFAOYSA-N
XLogP2.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261133
(5-methyl-2-propan-2-ylcyclohexyl) 4-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]phenoxy]carbonylphenyl]benzoate
CID 58261232
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 163605741
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 158623738
4-O-[6-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]naphthalen-2-yl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261189
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid (CID 58090307) is 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid is CCC1(COCCOCCOc2ccc(C(=O)O)cc2)COC1.
What is the InChIKey of 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid?
The InChIKey is ZTUSNONYOMWILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-2-17(12-22-13-17)11-21-8-7-20-9-10-23-15-5-3-14(4-6-15)16(18)19/h3-6H,2,7-13H2,1H3,(H,18,19).
What are the key properties of 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid?
4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid has a molecular weight of 324.37 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 58090307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).